Abstract
We explore the stability and the electronic properties of hypothetical noble-metal chalcogenide nanotubes PtS2, PtSe2, PdS2 and PdSe2 by means of density functional theory calculations. Our findings show that the strain energy decreases inverse quadratically with the tube diameter, as is typical for other nanotubes. Moreover, the strain energy is independent of the tube chirality and converges towards the same value for large diameters. The band-structure calculations show that all noble-metal chalcogenide nanotubes are indirect band gap semiconductors. The corresponding band gaps increase with the nanotube diameter rapidly approaching the respective pristine 2D monolayer limit.
Highlights
Inorganic nanotubes (INTs) are a class of materials that are very attractive for many applications in nanotechnology due to their interesting physical and chemical properties, which arise from their low dimensionality
In analogy to the existing transition metal chalcogenide nanotubes, we have investigated hypothetical noble-metal chalcogenide nanotubes (PdS2, PdSe2, PtS2 and PtSe2 NTs) through density functional theory calculations
We have shown that formation of these nanotubes is possible, since they have smaller strain energies than MoS2 or WS2 nanotubes
Summary
Inorganic nanotubes (INTs) are a class of materials that are very attractive for many applications in nanotechnology due to their interesting physical and chemical properties, which arise from their low dimensionality. WS2 and MoS2 NTs, being the first synthesised INTs, are semiconductors They have demonstrated excellent mechanical properties [11,12,13,14,15,16] and are known to be good solid lubricants [17]. They have been suggested as scanning probe tips [18], catalysts [19], reinforcements for composite materials [20], photo-transistors [21], gas storage and host materials [22,23], etc. Other transition-metal chalcogenide (TMC) NTs have been reported such as TiS2 , NbS2 , ReS2 , TiSe2 and TaS2 [24,25,26,27,28]
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